methyl 1-(2-methoxyethyl)-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 344583
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: n1(c(=O)n(c2c1cc(C(=O)OC)cc2)CCOC)Cc1ncccn1
• Canonical SMILES: COCCn1c2ccc(cc2n(c1=O)Cc1ncccn1)C(=O)OC
• InChI: InChI=1S/C17H18N4O4/c1-24-9-8-20-13-5-4-12(16(22)25-2)10-14(13)21(17(20)23)11-15-18-6-3-7-19-15/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: ZPFYNTFKZFMZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-2-oxo-3-(pyrimidin-2-ylmethyl)-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-2-oxo-3-(pyrimidin-2-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9538752
• LogD (pH = 7.4): 1.9538804
• Log P: 1.9538804
• Molar Refractivity: 90.083 cm^3
• Polarizability: 34.10371 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.42
• LOG S: -2.91
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 7